Molecule card · MolClass #18834

228

228: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18834
InChIKey: TVFBEKLIPXQSJQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)C(CSc1ccc(cc1)Cl)N3C(=O)N4CC=CC(C(=O)NCc2ccc(N)nc2(C))N4(C3(=O))
Standard InChI: InChI=1S/C26H29ClN6O5S/c1-15(2)38-24(35)21(14-39-19-9-7-18(27)8-10-19)32-25(36)31-12-4-5-20(33(31)26(32)37)23(34)29-13-17-6-11-22(28)30-16(17)3/h4-11,15,20-21H,12-14H2,1-3H3,(H2,28,30)(H,29,34)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)CCSc4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

213#18729
223#18739
226#18746
238#18754
222#18902
2183#20645
2239#20692
2199#21576
3813#22186
207#22745
4944#23265
2226#23411
217#23420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 573.066 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.869; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 228